GENERAL INFO

Title: 000076796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -775.646561010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.6640 0.0007 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0099 -116.3691 -115.1314 -0.0003 0.0617 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -775.646542352 Eh
Zero-point correction 0.397421 Eh
Thermal correction to Energy 0.415827 Eh
Thermal correction to Enthalpy 0.416771 Eh
Thermal correction to Gibbs Free Energy 0.350543 Eh
Sum of electronic and zero-point Energies -775.249122 Eh
Sum of electronic and thermal Energies -775.230715 Eh
Sum of electronic and thermal Enthalpies -775.229771 Eh
Sum of electronic and thermal Free Energies -775.295999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.6641 0.0001 2.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0150 -116.2186 -115.1270 -0.0007 0.2525 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License